4-{2-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]propyl}phenol

• ChemBase ID: 691694
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: n1n(cc(n1)C1CC1)C1CCN(C(Cc2ccc(cc2)O)C)CC1
• Canonical SMILES: Oc1ccc(cc1)CC(N1CCC(CC1)n1nnc(c1)C1CC1)C
• InChI: InChI=1S/C19H26N4O/c1-14(12-15-2-6-18(24)7-3-15)22-10-8-17(9-11-22)23-13-19(20-21-23)16-4-5-16/h2-3,6-7,13-14,16-17,24H,4-5,8-12H2,1H3
• InChIKey: KFHVVKRRJJAOPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]propyl}phenol
• IUPAC Traditional name: 4-{2-[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidin-1-yl]propyl}phenol
• Synonyms: 4-{2-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]propyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.290133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19428834
• LogD (pH = 7.4): 1.3093756
• Log P: 2.820084
• Molar Refractivity: 106.5275 cm^3
• Polarizability: 36.54691 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -1.68
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5